2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one

C23H27N5O2S — CID 30338506

IUPAC2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)CC1
InChIInChI=1S/C23H27N5O2S/c1-4-26-11-13-27(14-12-26)21(29)17(3)31-23-25-19-8-6-5-7-18(19)22(30)28(23)20-10-9-16(2)15-24-20/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1
InChIKeyAPSMWOGOQATTIZ-KRWDZBQOSA-N
MW437.57 g/mol
LogP2.73
Rot. Bonds5

About 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one

2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 30338506) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID30338506
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)CC1
InChIInChI=1S/C23H27N5O2S/c1-4-26-11-13-27(14-12-26)21(29)17(3)31-23-25-19-8-6-5-7-18(19)22(30)28(23)20-10-9-16(2)15-24-20/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1
InChIKeyAPSMWOGOQATTIZ-KRWDZBQOSA-N
XLogP2.73
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
3-cyclopropyl-2-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980460
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947547
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947563
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 92839691
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one (CID 30338506) is 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one is CCN1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)CC1.
What is the InChIKey of 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is APSMWOGOQATTIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-4-26-11-13-27(14-12-26)21(29)17(3)31-23-25-19-8-6-5-7-18(19)22(30)28(23)20-10-9-16(2)15-24-20/h5-10,15,17H,4,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 437.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 30338506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).